ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate

C21H19BrF3N7O2 — CID 59646818

IUPACethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2Br)ncn2nc(C(F)(F)F)nc12
InChIInChI=1S/C21H19BrF3N7O2/c1-3-6-12-16(27-11-31-17(12)29-20(30-31)21(23,24)25)15(19(33)34-4-2)14-8-10-28-32(14)18-13(22)7-5-9-26-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyAPTWQAQEWQLLPY-UHFFFAOYSA-N
MW538.33 g/mol
LogP4.13
Rot. Bonds7

About ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate

ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate (PubChem CID 59646818) has the molecular formula C21H19BrF3N7O2 and a molecular weight of 538.33 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
PubChem CID59646818
Molecular FormulaC21H19BrF3N7O2
Molecular Weight538.33 g/mol
Exact Mass537.07
IUPAC Nameethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2Br)ncn2nc(C(F)(F)F)nc12
InChIInChI=1S/C21H19BrF3N7O2/c1-3-6-12-16(27-11-31-17(12)29-20(30-31)21(23,24)25)15(19(33)34-4-2)14-8-10-28-32(14)18-13(22)7-5-9-26-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyAPTWQAQEWQLLPY-UHFFFAOYSA-N
XLogP4.13
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate (CID 59646818) is ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate is CCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2Br)ncn2nc(C(F)(F)F)nc12.
What is the InChIKey of ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
The InChIKey is APTWQAQEWQLLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N7O2/c1-3-6-12-16(27-11-31-17(12)29-20(30-31)21(23,24)25)15(19(33)34-4-2)14-8-10-28-32(14)18-13(22)7-5-9-26-18/h5,7-11,15H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate has a molecular weight of 538.33 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromo-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate is sourced from PubChem (CID 59646818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).